4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine

C19H21N3O2 — CID 21451667

IUPAC4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine
SMILESCCC(Oc1cccc(Oc2ccc(N)c(N)c2)c1)c1cc[nH]c1
InChIInChI=1S/C19H21N3O2/c1-2-19(13-8-9-22-12-13)24-15-5-3-4-14(10-15)23-16-6-7-17(20)18(21)11-16/h3-12,19,22H,2,20-21H2,1H3
InChIKeyNVSFIDOIWLBNPX-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.50
Rot. Bonds6

About 4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine

4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine (PubChem CID 21451667) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine.

Molecular Properties

Compound Name4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine
PubChem CID21451667
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine
SMILESCCC(Oc1cccc(Oc2ccc(N)c(N)c2)c1)c1cc[nH]c1
InChIInChI=1S/C19H21N3O2/c1-2-19(13-8-9-22-12-13)24-15-5-3-4-14(10-15)23-16-6-7-17(20)18(21)11-16/h3-12,19,22H,2,20-21H2,1H3
InChIKeyNVSFIDOIWLBNPX-UHFFFAOYSA-N
XLogP4.50
TPSA86.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-[1-[di(propan-2-yl)amino]propan-2-yloxy]phenoxy]benzene-1,2-diamine
CID 21451838
2-chloro-4-(1-phenylpropoxy)aniline
CID 89382790
4-(3-methylphenoxy)benzene-1,2-diamine
CID 10488820
4-[3-[2-(diethylamino)ethoxy]phenoxy]benzene-1,2-diamine
CID 21451827
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
1-[3-(1-aminopropoxy)phenoxy]propan-1-amine
CID 21123306
3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
1,3-di(pentan-3-yloxy)benzene
CID 91386050
4-(3,4-diaminophenoxy)-N-ethylpyridine-2-carboxamide
CID 89129780
4-naphthalen-2-yloxybenzene-1,2-diamine
CID 106748292
3-[3-[3-[3-[3-(3-aminophenoxy)phenoxy]-2-ethylphenoxy]-2-ethylphenoxy]phenoxy]aniline
CID 22338395
4-[4-(1-pyrrolidin-1-ylpropan-2-yloxy)phenoxy]benzene-1,2-diamine
CID 70639004

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine?
The IUPAC name of 4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine (CID 21451667) is 4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine.
What is the SMILES notation for 4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine?
The canonical SMILES for 4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine is CCC(Oc1cccc(Oc2ccc(N)c(N)c2)c1)c1cc[nH]c1.
What is the InChIKey of 4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine?
The InChIKey is NVSFIDOIWLBNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-2-19(13-8-9-22-12-13)24-15-5-3-4-14(10-15)23-16-6-7-17(20)18(21)11-16/h3-12,19,22H,2,20-21H2,1H3.
What are the key properties of 4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine?
4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine has a molecular weight of 323.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(1H-pyrrol-3-yl)propoxy]phenoxy]benzene-1,2-diamine is sourced from PubChem (CID 21451667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).